Q105245936

[object Object]
NameMethyl (13e)-18-[(acetyloxy)methyl]-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,4,6-triene-18-carboxylate
WikidataQ105245936
Mol. formulaC23H28N2O5
CAS registry number-
Mol. weight412.4797

Representations

Temporary LOTUS idLTS0096184
NameMethyl (13e)-18-[(acetyloxy)methyl]-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,4,6-triene-18-carboxylate
Canonical SMILESC/C=C1/CN2CCC34c5ccccc5NC23C(O)CC1C4(COC(C)=O)C(=O)OC
2D SMILESCC=C1CN2CCC34c5ccccc5NC23C(O)CC1C4(COC(C)=O)C(=O)OC
IUPAC namemethyl (13E)-18-[(acetyloxy)methyl]-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0⁹,¹⁵]octadeca-2,4,6-triene-18-carboxylate
InChIInChI=1S/C23H28N2O5/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-23(22,25)19(27)11-17(15)21(22,20(28)29-3)13-30-14(2)26/h4-8,17,19,24,27H,9-13H2,1-3H3/b15-4-
InChIKeyRVBBDUUBDPKZFR-TVPGTPATSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)NC34N5CCC(CC3)CC24CC5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Alstonia  Alstonia rostrata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsCorynanthe type

Molecular Properties

Total atom number58
Heavy atom number30
Bond count34
Number of carbons23
Minimal number of rings5
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1.06
Alogp1.75
Alogp23.07
Apol 65.3602
Bpol 38.9978
EccentricConnectivityIndexDescriptor 462
FmfDescriptor 0.6
Fsp3 0.5652
FragmentComplexityDescriptor 2974.07
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1820
Xlogp 1.256
ZagrebIndex 178
TopoPSA 88.1